1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone

C14H16N2O — CID 24974790

IUPAC1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone
SMILESCC(=O)N1CCCCc2[nH]c3ccccc3c21
InChIInChI=1S/C14H16N2O/c1-10(17)16-9-5-4-8-13-14(16)11-6-2-3-7-12(11)15-13/h2-3,6-7,15H,4-5,8-9H2,1H3
InChIKeyXYWTWQMHSQZKEB-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.86
Rot. Bonds

About 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone

1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone (PubChem CID 24974790) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone
PubChem CID24974790
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone
SMILESCC(=O)N1CCCCc2[nH]c3ccccc3c21
InChIInChI=1S/C14H16N2O/c1-10(17)16-9-5-4-8-13-14(16)11-6-2-3-7-12(11)15-13/h2-3,6-7,15H,4-5,8-9H2,1H3
InChIKeyXYWTWQMHSQZKEB-UHFFFAOYSA-N
XLogP2.86
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-acetyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 3962553
1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 113089922
pyrrolidin-1-yl(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203529
3-[1-(azepan-1-yl)-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
CID 4905275
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
CID 12863267
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
1-[4-[(1R)-2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl]piperazin-1-yl]ethanone
CID 29258867
3-pyrrolidin-1-yl-1H-indol-2-olate
CID 134860496
ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone
CID 22645669
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone?
The IUPAC name of 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone (CID 24974790) is 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone?
The canonical SMILES for 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone is CC(=O)N1CCCCc2[nH]c3ccccc3c21.
What is the InChIKey of 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone?
The InChIKey is XYWTWQMHSQZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10(17)16-9-5-4-8-13-14(16)11-6-2-3-7-12(11)15-13/h2-3,6-7,15H,4-5,8-9H2,1H3.
What are the key properties of 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone?
1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone has a molecular weight of 228.30 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone is sourced from PubChem (CID 24974790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).